polymlp-00064 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2177.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred2.png

Equation of state

../../../../_images/polymlp_eos2.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep2.png

Phonon density of states

../../../../_images/polymlp_phonon_dos2.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52856

-2.52936

icsd-639810-[In]

-2.52856

-2.52767

icsd-236858-[O8]

-2.52855

-2.52942

icsd-168172-[I(Immm)]

-2.52855

-2.52762

icsd-194468-[I2]

-2.52852

-2.52999

icsd-57192-[Cs(tP8)]

-2.52851

-2.52894

icsd-52914-[ccp-Cu]

-2.5285

-2.52994

icsd-189786-[Si(oS16)]

-2.52849

-2.52904

icsd-248500-[O2(mS4)]

-2.52849

-2.52807

icsd-108682-[Pr(hP6)]

-2.52846

-2.52993

icsd-52916-[La]

-2.52657

-2.52626

icsd-161381-[K(HP)]

-2.52654

-2.52629

icsd-31170-[C(P63mc)]

-2.52654

-2.52629

icsd-652633-[Sm]

-2.52597

-2.52693

icsd-31692-[Pu(mP16)]

-2.52461

-2.52474

icsd-189460-[MnP]

-2.5246

-2.52463

icsd-652876-[hcp-Mg]

-2.52457

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52456

-2.52452

icsd-653381-[U]

-2.52455

-2.5246

icsd-42679-[Sb(mP4)]

-2.52442

-2.52459

icsd-157920-[IrV]

-2.50678

-2.50663

icsd-52412-[Sc]

-2.49901

-2.49965

icsd-246446-[Bi(III)]

-2.499

-2.50011

icsd-648333-[Pa]

-2.49895

-2.50022

icsd-97742-[Sb2Te3]

-2.49895

-2.49911

icsd-105489-[FeB]

-2.49893

-2.49963

icsd-43216-[Sn(tI2)]

-2.49888

-2.50023

icsd-109012-[Li(cI16)]

-2.49782

-2.49796

icsd-76156-[bcc-W]

-2.49728

-2.4954

icsd-15535-[O2(hR2)]

-2.49726

-2.49623

icsd-656457-[Po(hR1)]

-2.49726

-2.49843

icsd-642937-[Mn(cP20)]

-2.47933

-2.47909

icsd-30606-[Se(beta)]

-2.47825

-2.47789

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

-2.46993

-2.4714

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

-2.46671

-2.46655

icsd-76041-[U(beta)]

-2.46604

-2.46606

icsd-280872-[Ta(tP30)]

-2.46541

-2.46574

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

-2.46537

-2.46565

icsd-56897-[SmNiSb]

-2.46506

-2.46459

icsd-187431-[CaHg2]

-2.46498

-2.46452

icsd-52501-[Te(mP4)]

-2.45832

-2.4577

icsd-245956-[Ge]

-2.45768

-2.45718

icsd-653797-[Pu(mS34)]

-2.44923

-2.44941

icsd-26482-[N2(cP8)]

-2.44421

-2.44542

icsd-108326-[Cr3Si]

-2.43785

-2.43831

icsd-31829-[Graphite(3R)]

-2.42802

-2.42737

icsd-24892-[N2]

-2.42797

-2.42821

icsd-165725-[Co(tP28)]

-2.42659

-2.42671

icsd-189436-[B(tP50)]

-2.42304

-2.42325

icsd-609832-[P(black)]

-2.41233

-2.4127

icsd-165132-[B28]

-2.40838

-2.40714

icsd-37090-[S6]

-2.4054

-2.40442

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

-2.39519

-2.39473

icsd-644520-[N2(epsilon)]

-2.35865

-2.3592

icsd-28540-[H2]

-2.34944

-2.34928

icsd-2091-[Se3S5]

-2.34905

-2.34743

icsd-162242-[Ca(III)]

-2.34159

-2.34082

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

-2.34152

-2.34055

icsd-109018-[Cs(HP)]

-2.32883

-2.32888

icsd-653719-[Bi]

-2.29931

-2.29889

icsd-162256-[Ga]

-2.2938

-2.29442

icsd-56503-[GaSb]

-2.28936

-2.29003

icsd-236662-[Sn]

-2.28935

-2.29002

icsd-43251-[S8(Fddd)]

-2.27231

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26407

-2.26326

icsd-62747-[B(hR12)]

-2.23159

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.2257

-2.22528

icsd-616526-[As]

-2.1973

-2.19821

icsd-181082-[C(P1)]

-2.19729

-2.19821

icsd-43211-[Po(alpha)]

-2.19729

-2.19821

icsd-109027-[Sr(HP)]

-2.19728

-2.19821

icsd-653045-[Se(gamma)]

-2.19728

-2.19819

icsd-182732-[BN(P1)]

-2.19727

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15749

-2.15829

icsd-185973-[C3N2]

-2.10121

-2.10343

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

-2.08545

-2.0842

icsd-26463-[S12]

-2.07138

-2.0723

icsd-193439-[Graphite(2H)]

-1.94283

-1.94247

icsd-88820-[Si(HP)]

-1.85378

-1.85475

icsd-173517-[Ge(HP)]

-1.82175

-1.82199

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

-1.75032

-1.75006

icsd-167204-[Ge(hP8)]

-1.74914

-1.74861

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

-1.74749

-1.74719

icsd-27249-[CO]

-1.74745

-1.74713

icsd-245950-[Ge(cF136)]

-1.74529

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9637

3.4156

3.4156

3.0828

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.847

5.3237

5.3237

2.782

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9637

3.4156

3.4156

3.0828

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8706

2.9308

2.9308

21.6255

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4955

2.9316

2.9316

9.6062

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

239.8019

6.2128

6.2128

6.2128

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.8125

2.7507

2.7507

2.7507

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4126

4.1488

4.1488

4.1488

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9479

3.3003

3.3003

3.3003

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7555

2.9295

2.9295

4.8108

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

77.6

97.6

82.3

0.0

0.0

0.0

97.6

77.6

82.3

0.0

0.0

0.0

82.3

82.3

100.2

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

60.8
Elastic constants [Sn]

1

2

3

4

5

6

163.7

18.1

30.8

0.0

0.0

0.0

18.1

163.7

30.8

0.0

0.0

0.0

30.8

30.8

173.5

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 [Bi]

1

2

3

4

5

6

148.4

26.9

82.3

0.0

0.0

0.0

26.9

148.4

82.3

0.0

0.0

0.0

82.3

82.3

100.2

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

0.0
Elastic constants [Sm]

1

2

3

4

5

6

134.9

70.5

59.6

3.9

0.0

0.0

70.5

134.9

59.6

0.0

0.0

0.0

59.6

59.6

144.3

0.0

0.0

0.0

3.9

0.0

0.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

22.8

3.9

0.0

0.0

0.0

0.0

3.9

32.2
Elastic constants [La]

1

2

3

4

5

6

134.3

70.2

59.8

0.0

0.0

0.0

70.2

134.3

59.8

0.0

0.0

0.0

59.8

59.8

143.8

0.0

0.0

0.0

0.0

0.0

0.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

32.1
Elastic constants [diamond]

1

2

3

4

5

6

23.9

32.2

32.2

0.0

0.0

0.0

32.2

23.9

32.2

0.0

0.0

0.0

32.2

32.2

23.9

0.0

0.0

0.0

0.0

0.0

0.0

22.6

0.0

0.0

0.0

0.0

0.0

0.0

22.6

0.0

0.0

0.0

0.0

0.0

0.0

22.6
Elastic constants [sc]

1

2

3

4

5

6

159.3

13.2

13.2

0.0

0.0

0.0

13.2

159.3

13.2

0.0

0.0

0.0

13.2

13.2

159.3

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

105.9

77.6

77.6

0.0

0.0

0.0

77.6

105.9

77.6

0.0

0.0

0.0

77.6

77.6

105.9

0.0

0.0

0.0

0.0

0.0

0.0

40.1

0.0

0.0

0.0

0.0

0.0

0.0

40.1

0.0

0.0

0.0

0.0

0.0

0.0

40.1
Elastic constants [bcc]

1

2

3

4

5

6

79.3

90.4

90.4

0.0

0.0

0.0

90.4

79.3

90.4

0.0

0.0

0.0

90.4

90.4

79.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3
Elastic constants [hcp]

1

2

3

4

5

6

136.4

71.3

59.7

0.0

0.0

0.0

71.3

136.4

59.7

0.0

0.0

0.0

59.7

59.7

146.5

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

32.5