polymlp-00002-hybrid-0001 (Ag-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2186.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred11.png

Equation of state

../../../../_images/polymlp_eos11.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep11.png

Phonon density of states

../../../../_images/polymlp_phonon_dos11.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52848

-2.52936

icsd-639810-[In]

-2.52847

-2.52767

icsd-236858-[O8]

-2.52847

-2.52942

icsd-168172-[I(Immm)]

-2.52847

-2.52762

icsd-194468-[I2]

-2.52844

-2.52999

icsd-57192-[Cs(tP8)]

-2.52843

-2.52894

icsd-52914-[ccp-Cu]

-2.52842

-2.52994

icsd-189786-[Si(oS16)]

-2.52842

-2.52904

icsd-248500-[O2(mS4)]

-2.52841

-2.52807

icsd-108682-[Pr(hP6)]

-2.52837

-2.52993

icsd-52916-[La]

-2.52655

-2.52626

icsd-161381-[K(HP)]

-2.52653

-2.52629

icsd-31170-[C(P63mc)]

-2.52653

-2.52629

icsd-652633-[Sm]

-2.52605

-2.52693

icsd-189460-[MnP]

-2.5248

-2.52463

icsd-31692-[Pu(mP16)]

-2.5248

-2.52474

icsd-652876-[hcp-Mg]

-2.52473

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52472

-2.52452

icsd-653381-[U]

-2.52471

-2.5246

icsd-42679-[Sb(mP4)]

-2.52456

-2.52459

icsd-157920-[IrV]

-2.50625

-2.50663

icsd-246446-[Bi(III)]

-2.49882

-2.50011

icsd-52412-[Sc]

-2.49882

-2.49965

icsd-105489-[FeB]

-2.49876

-2.49963

icsd-648333-[Pa]

-2.49874

-2.50022

icsd-97742-[Sb2Te3]

-2.49873

-2.49911

icsd-43216-[Sn(tI2)]

-2.49866

-2.50023

icsd-109012-[Li(cI16)]

-2.49813

-2.49796

icsd-656457-[Po(hR1)]

-2.49753

-2.49843

icsd-76156-[bcc-W]

-2.49753

-2.4954

icsd-15535-[O2(hR2)]

-2.49753

-2.49623

icsd-642937-[Mn(cP20)]

-2.47935

-2.47909

icsd-30606-[Se(beta)]

-2.47822

-2.47789

icsd-182760-[C(C2/m)]

-2.46989

-2.4714

icsd-76041-[U(beta)]

-2.46637

-2.46606

icsd-43058-[Mn(alpha)-Mn(cI58)]

-2.46582

-2.46655

icsd-280872-[Ta(tP30)]

-2.46559

-2.46574

icsd-76166-[U(beta)-CrFe]

-2.46558

-2.46565

icsd-56897-[SmNiSb]

-2.46526

-2.46459

icsd-187431-[CaHg2]

-2.46517

-2.46452

icsd-52501-[Te(mP4)]

-2.45781

-2.4577

icsd-245956-[Ge]

-2.45693

-2.45718

icsd-653797-[Pu(mS34)]

-2.44928

-2.44941

icsd-26482-[N2(cP8)]

-2.44394

-2.44542

icsd-108326-[Cr3Si]

-2.43828

-2.43831

icsd-31829-[Graphite(3R)]

-2.42818

-2.42737

icsd-24892-[N2]

-2.42816

-2.42821

icsd-165725-[Co(tP28)]

-2.42647

-2.42671

icsd-189436-[B(tP50)]

-2.42205

-2.42325

icsd-609832-[P(black)]

-2.41297

-2.4127

icsd-165132-[B28]

-2.40728

-2.40714

icsd-37090-[S6]

-2.40394

-2.40442

icsd-109028-[Bi(I4/mcm)]

-2.39557

-2.39473

icsd-644520-[N2(epsilon)]

-2.35825

-2.3592

icsd-2091-[Se3S5]

-2.34787

-2.34743

icsd-28540-[H2]

-2.34736

-2.34928

icsd-162242-[Ca(III)]

-2.34141

-2.34082

icsd-109035-[Ca.15Sn.85]

-2.34135

-2.34055

icsd-109018-[Cs(HP)]

-2.32701

-2.32888

icsd-653719-[Bi]

-2.29962

-2.29889

icsd-162256-[Ga]

-2.29342

-2.29442

icsd-56503-[GaSb]

-2.29104

-2.29003

icsd-236662-[Sn]

-2.29103

-2.29002

icsd-43251-[S8(Fddd)]

-2.273

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26392

-2.26326

icsd-62747-[B(hR12)]

-2.22973

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22607

-2.22528

icsd-616526-[As]

-2.19734

-2.19821

icsd-181082-[C(P1)]

-2.19733

-2.19821

icsd-43211-[Po(alpha)]

-2.19733

-2.19821

icsd-109027-[Sr(HP)]

-2.19732

-2.19821

icsd-653045-[Se(gamma)]

-2.19732

-2.19819

icsd-182732-[BN(P1)]

-2.19731

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15827

-2.15829

icsd-185973-[C3N2]

-2.10364

-2.10343

icsd-181908-[Si(I4/mmm)]

-2.08477

-2.0842

icsd-26463-[S12]

-2.0712

-2.0723

icsd-193439-[Graphite(2H)]

-1.94309

-1.94247

icsd-88820-[Si(HP)]

-1.854

-1.85475

icsd-173517-[Ge(HP)]

-1.82401

-1.82199

icsd-30101-[Wurtzite-ZnS(2H)]

-1.74918

-1.75006

icsd-167204-[Ge(hP8)]

-1.74868

-1.74861

icsd-41979-[Diamond-C(cF8)]

-1.74761

-1.74719

icsd-27249-[CO]

-1.74751

-1.74713

icsd-245950-[Ge(cF136)]

-1.74559

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9091

3.4095

3.4095

3.089

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.852

5.3239

5.3239

2.782

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9091

3.4095

3.4095

3.089

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.888

2.9326

2.9326

21.6017

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.475

2.9326

2.9326

9.5965

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

241.0254

6.2233

6.2233

6.2233

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.7827

2.7494

2.7494

2.7494

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.3709

4.148

4.148

4.148

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8878

3.2985

3.2985

3.2985

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7888

2.9322

2.9322

4.8064

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

81.2

97.3

85.6

0.0

0.0

0.0

97.3

81.2

85.6

0.0

0.0

0.0

85.6

85.6

101.1

0.0

0.0

0.0

0.0

0.0

0.0

45.9

0.0

0.0

0.0

0.0

0.0

0.0

45.9

0.0

0.0

0.0

0.0

0.0

0.0

57.2
Elastic constants [Sn]

1

2

3

4

5

6

163.4

21.8

34.7

0.0

0.0

0.0

21.8

163.4

34.7

0.0

0.0

0.0

34.7

34.7

177.1

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

146.3

32.1

85.6

0.0

0.0

0.0

32.1

146.3

85.6

0.0

0.0

0.0

85.6

85.6

101.1

0.0

0.0

0.0

0.0

0.0

0.0

45.9

0.0

0.0

0.0

0.0

0.0

0.0

45.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

133.1

71.2

63.9

3.7

0.0

0.0

71.2

133.1

63.9

0.0

0.0

0.0

63.9

63.9

144.7

0.0

0.0

0.0

3.7

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7

3.7

0.0

0.0

0.0

0.0

3.7

30.9
Elastic constants [La]

1

2

3

4

5

6

133.2

71.2

63.8

0.0

0.0

0.0

71.2

133.2

63.8

0.0

0.0

0.0

63.8

63.8

143.8

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

30.9
Elastic constants [diamond]

1

2

3

4

5

6

23.8

31.4

31.4

0.0

0.0

0.0

31.4

23.8

31.4

0.0

0.0

0.0

31.4

31.4

23.8

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6
Elastic constants [sc]

1

2

3

4

5

6

164.6

14.7

14.7

0.0

0.0

0.0

14.7

164.6

14.7

0.0

0.0

0.0

14.7

14.7

164.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

109.9

79.2

79.2

0.0

0.0

0.0

79.2

109.9

79.2

0.0

0.0

0.0

79.2

79.2

109.9

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7
Elastic constants [bcc]

1

2

3

4

5

6

83.4

92.2

92.2

0.0

0.0

0.0

92.2

83.4

92.2

0.0

0.0

0.0

92.2

92.2

83.4

0.0

0.0

0.0

0.0

0.0

0.0

51.7

0.0

0.0

0.0

0.0

0.0

0.0

51.7

0.0

0.0

0.0

0.0

0.0

0.0

51.7
Elastic constants [hcp]

1

2

3

4

5

6

133.0

71.1

64.0

0.0

0.0

0.0

71.1

133.0

64.0

0.0

0.0

0.0

64.0

64.0

147.0

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

30.9