polymlp-00035 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2176.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred1.png

Equation of state

../../../../_images/polymlp_eos1.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep1.png

Phonon density of states

../../../../_images/polymlp_phonon_dos1.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52865

-2.52936

icsd-168172-[I(Immm)]

-2.52865

-2.52762

icsd-639810-[In]

-2.52864

-2.52767

icsd-236858-[O8]

-2.52864

-2.52942

icsd-194468-[I2]

-2.52863

-2.52999

icsd-57192-[Cs(tP8)]

-2.52862

-2.52894

icsd-52914-[ccp-Cu]

-2.52862

-2.52994

icsd-189786-[Si(oS16)]

-2.52861

-2.52904

icsd-248500-[O2(mS4)]

-2.5286

-2.52807

icsd-108682-[Pr(hP6)]

-2.52855

-2.52993

icsd-52916-[La]

-2.52659

-2.52626

icsd-161381-[K(HP)]

-2.52656

-2.52629

icsd-31170-[C(P63mc)]

-2.52655

-2.52629

icsd-652633-[Sm]

-2.52602

-2.52693

icsd-31692-[Pu(mP16)]

-2.52479

-2.52474

icsd-189460-[MnP]

-2.52479

-2.52463

icsd-652876-[hcp-Mg]

-2.52476

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52475

-2.52452

icsd-653381-[U]

-2.52474

-2.5246

icsd-42679-[Sb(mP4)]

-2.52461

-2.52459

icsd-157920-[IrV]

-2.50664

-2.50663

icsd-97742-[Sb2Te3]

-2.4991

-2.49911

icsd-52412-[Sc]

-2.4991

-2.49965

icsd-648333-[Pa]

-2.49909

-2.50022

icsd-246446-[Bi(III)]

-2.49907

-2.50011

icsd-43216-[Sn(tI2)]

-2.49905

-2.50023

icsd-105489-[FeB]

-2.49901

-2.49963

icsd-109012-[Li(cI16)]

-2.49781

-2.49796

icsd-76156-[bcc-W]

-2.49729

-2.4954

icsd-15535-[O2(hR2)]

-2.49727

-2.49623

icsd-656457-[Po(hR1)]

-2.49726

-2.49843

icsd-642937-[Mn(cP20)]

-2.47959

-2.47909

icsd-30606-[Se(beta)]

-2.478

-2.47789

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

-2.47061

-2.4714

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

-2.46634

-2.46655

icsd-76041-[U(beta)]

-2.46624

-2.46606

icsd-280872-[Ta(tP30)]

-2.46568

-2.46574

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

-2.46562

-2.46565

icsd-56897-[SmNiSb]

-2.46508

-2.46459

icsd-187431-[CaHg2]

-2.46501

-2.46452

icsd-52501-[Te(mP4)]

-2.45798

-2.4577

icsd-245956-[Ge]

-2.45779

-2.45718

icsd-653797-[Pu(mS34)]

-2.44947

-2.44941

icsd-26482-[N2(cP8)]

-2.44362

-2.44542

icsd-108326-[Cr3Si]

-2.43778

-2.43831

icsd-31829-[Graphite(3R)]

-2.42769

-2.42737

icsd-24892-[N2]

-2.42767

-2.42821

icsd-165725-[Co(tP28)]

-2.42681

-2.42671

icsd-189436-[B(tP50)]

-2.42306

-2.42325

icsd-609832-[P(black)]

-2.41351

-2.4127

icsd-165132-[B28]

-2.40731

-2.40714

icsd-37090-[S6]

-2.40573

-2.40442

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

-2.39536

-2.39473

icsd-644520-[N2(epsilon)]

-2.3588

-2.3592

icsd-28540-[H2]

-2.3505

-2.34928

icsd-2091-[Se3S5]

-2.34867

-2.34743

icsd-162242-[Ca(III)]

-2.34143

-2.34082

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

-2.34139

-2.34055

icsd-109018-[Cs(HP)]

-2.32868

-2.32888

icsd-653719-[Bi]

-2.2992

-2.29889

icsd-162256-[Ga]

-2.29376

-2.29442

icsd-236662-[Sn]

-2.28907

-2.29002

icsd-56503-[GaSb]

-2.28906

-2.29003

icsd-43251-[S8(Fddd)]

-2.27256

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26444

-2.26326

icsd-62747-[B(hR12)]

-2.23144

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22553

-2.22528

icsd-616526-[As]

-2.19727

-2.19821

icsd-181082-[C(P1)]

-2.19726

-2.19821

icsd-43211-[Po(alpha)]

-2.19726

-2.19821

icsd-109027-[Sr(HP)]

-2.19725

-2.19821

icsd-653045-[Se(gamma)]

-2.19725

-2.19819

icsd-182732-[BN(P1)]

-2.19724

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15731

-2.15829

icsd-185973-[C3N2]

-2.10123

-2.10343

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

-2.08552

-2.0842

icsd-26463-[S12]

-2.07137

-2.0723

icsd-193439-[Graphite(2H)]

-1.94278

-1.94247

icsd-88820-[Si(HP)]

-1.85445

-1.85475

icsd-173517-[Ge(HP)]

-1.82066

-1.82199

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

-1.75061

-1.75006

icsd-167204-[Ge(hP8)]

-1.74895

-1.74861

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

-1.74723

-1.74719

icsd-27249-[CO]

-1.74721

-1.74713

icsd-245950-[Ge(cF136)]

-1.74533

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0157

3.4236

3.4236

3.0728

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.8001

5.3189

5.3189

2.7854

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.291

4.1465

4.1465

4.1465

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.6435

2.93

2.93

21.6072

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.3716

2.9303

2.9303

9.5975

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

239.4055

6.2093

6.2093

6.2093

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.8095

2.7506

2.7506

2.7506

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.291

4.1465

4.1465

4.1465

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9894

3.3016

3.3016

3.3016

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7273

2.9294

2.9294

4.8075

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

77.4

94.1

82.0

0.0

0.0

0.0

94.1

77.4

82.0

0.0

0.0

0.0

82.0

82.0

101.0

0.0

0.0

0.0

0.0

0.0

0.0

46.3

0.0

0.0

0.0

0.0

0.0

0.0

46.3

0.0

0.0

0.0

0.0

0.0

0.0

60.0
Elastic constants [Sn]

1

2

3

4

5

6

164.3

17.1

29.3

0.0

0.0

0.0

17.1

164.3

29.3

0.0

0.0

0.0

29.3

29.3

172.1

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

113.8

83.6

83.6

0.0

0.0

0.0

83.6

113.8

83.6

0.0

0.0

0.0

83.6

83.6

113.8

0.0

0.0

0.0

0.0

0.0

0.0

40.6

0.0

0.0

0.0

0.0

0.0

0.0

40.6

0.0

0.0

0.0

0.0

0.0

0.0

40.6
Elastic constants [Sm]

1

2

3

4

5

6

138.8

73.5

63.1

3.9

0.0

0.0

73.5

138.8

63.1

0.0

0.0

0.0

63.1

63.1

147.1

0.0

0.0

0.0

3.9

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

3.9

0.0

0.0

0.0

0.0

3.9

32.6
Elastic constants [La]

1

2

3

4

5

6

138.9

74.0

63.8

0.0

0.0

0.0

74.0

138.9

63.8

0.0

0.0

0.0

63.8

63.8

147.2

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

32.5
Elastic constants [diamond]

1

2

3

4

5

6

23.8

32.5

32.5

0.0

0.0

0.0

32.5

23.8

32.5

0.0

0.0

0.0

32.5

32.5

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.0

0.0

0.0

0.0

0.0

0.0

0.0

23.0

0.0

0.0

0.0

0.0

0.0

0.0

23.0
Elastic constants [sc]

1

2

3

4

5

6

157.5

12.0

12.0

0.0

0.0

0.0

12.0

157.5

12.0

0.0

0.0

0.0

12.0

12.0

157.5

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

113.8

83.6

83.6

0.0

0.0

0.0

83.6

113.8

83.6

0.0

0.0

0.0

83.6

83.6

113.8

0.0

0.0

0.0

0.0

0.0

0.0

40.6

0.0

0.0

0.0

0.0

0.0

0.0

40.6

0.0

0.0

0.0

0.0

0.0

0.0

40.6
Elastic constants [bcc]

1

2

3

4

5

6

77.8

88.0

88.0

0.0

0.0

0.0

88.0

77.8

88.0

0.0

0.0

0.0

88.0

88.0

77.8

0.0

0.0

0.0

0.0

0.0

0.0

53.5

0.0

0.0

0.0

0.0

0.0

0.0

53.5

0.0

0.0

0.0

0.0

0.0

0.0

53.5
Elastic constants [hcp]

1

2

3

4

5

6

138.6

72.7

62.1

0.0

0.0

0.0

72.7

138.6

62.1

0.0

0.0

0.0

62.1

62.1

147.7

0.0

0.0

0.0

0.0

0.0

0.0

24.3

0.0

0.0

0.0

0.0

0.0

0.0

24.3

0.0

0.0

0.0

0.0

0.0

0.0

32.9