polymlp-00074 (Ge-2024-06-05)

Energy distribution

../../../../_images/distribution2430.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred255.png

Equation of state

../../../../_images/polymlp_eos255.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep255.png

Phonon density of states

../../../../_images/polymlp_phonon_dos255.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.72149

-3.72168

icsd-31829-[Graphite(3R)]

-3.72147

-3.7215

icsd-167204-[Ge(hP8)]

-3.71283

-3.71303

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

-3.70349

-3.70369

icsd-245950-[Ge(cF136)]

-3.69544

-3.69567

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

-3.63758

-3.63795

icsd-165132-[B28]

-3.60692

-3.61113

icsd-88820-[Si(HP)]

-3.58215

-3.58433

icsd-245956-[Ge]

-3.5765

-3.57956

icsd-173517-[Ge(HP)]

-3.56615

-3.58241

icsd-182732-[BN(P1)]

-3.50676

-3.50883

icsd-56503-[GaSb]

-3.50565

-3.50711

icsd-236662-[Sn]

-3.50565

-3.50711

icsd-653719-[Bi]

-3.50547

-3.50565

icsd-109012-[Li(cI16)]

-3.50221

-3.50066

icsd-189786-[Si(oS16)]

-3.49745

-3.50047

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

-3.49265

-3.49196

icsd-97742-[Sb2Te3]

-3.49255

-3.49261

icsd-162256-[Ga]

-3.49242

-3.49396

icsd-52501-[Te(mP4)]

-3.49234

-3.49352

icsd-653381-[U]

-3.49209

-3.49344

icsd-43211-[Po(alpha)]

-3.48929

-3.49268

icsd-181082-[C(P1)]

-3.48928

-3.49268

icsd-109027-[Sr(HP)]

-3.48928

-3.49268

icsd-162242-[Ca(III)]

-3.48928

-3.49027

icsd-653045-[Se(gamma)]

-3.48925

-3.48962

icsd-616526-[As]

-3.48923

-3.48961

icsd-644520-[N2(epsilon)]

-3.48897

-3.48896

icsd-26482-[N2(cP8)]

-3.48887

-3.49263

icsd-52412-[Sc]

-3.48884

-3.49237

icsd-27249-[CO]

-3.4888

-3.49255

icsd-57192-[Cs(tP8)]

-3.4888

-3.49278

icsd-42679-[Sb(mP4)]

-3.48872

-3.49002

icsd-31692-[Pu(mP16)]

-3.48557

-3.4914

icsd-182587-[Nickeline-NiAs]

-3.46933

-3.46989

icsd-31170-[C(P63mc)]

-3.4693

-3.4699

icsd-189460-[MnP]

-3.46925

-3.46955

icsd-43251-[S8(Fddd)]

-3.46562

-3.46655

icsd-30606-[Se(beta)]

-3.45338

-3.46384

icsd-109018-[Cs(HP)]

-3.43558

-3.43745

icsd-653797-[Pu(mS34)]

-3.42926

-3.43003

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

-3.42629

-3.43327

icsd-236858-[O8]

-3.42257

-3.42114

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

-3.42112

-3.41987

icsd-648333-[Pa]

-3.41825

-3.41686

icsd-246446-[Bi(III)]

-3.41825

-3.41686

icsd-189436-[B(tP50)]

-3.41449

-3.41433

icsd-56897-[SmNiSb]

-3.41413

-3.41304

icsd-187431-[CaHg2]

-3.41407

-3.41302

icsd-194468-[I2]

-3.41331

-3.41442

icsd-639810-[In]

-3.41092

-3.41248

icsd-168172-[I(Immm)]

-3.4109

-3.41246

icsd-248500-[O2(mS4)]

-3.41067

-3.41279

icsd-24892-[N2]

-3.41066

-3.41822

icsd-157920-[IrV]

-3.41065

-3.41222

icsd-108682-[Pr(hP6)]

-3.4106

-3.41049

icsd-52914-[ccp-Cu]

-3.4106

-3.41107

icsd-104296-[Hg(LT)]

-3.41059

-3.41006

icsd-15535-[O2(hR2)]

-3.40961

-3.4144

icsd-652876-[hcp-Mg]

-3.40823

-3.41203

icsd-652633-[Sm]

-3.40723

-3.41076

icsd-52916-[La]

-3.40548

-3.40631

icsd-161381-[K(HP)]

-3.40524

-3.40636

icsd-76156-[bcc-W]

-3.40287

-3.39819

icsd-43216-[Sn(tI2)]

-3.40286

-3.3982

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

-3.3977

-3.3996

icsd-280872-[Ta(tP30)]

-3.39765

-3.39954

icsd-76041-[U(beta)]

-3.39594

-3.3979

icsd-609832-[P(black)]

-3.39319

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39172

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38792

-3.3885

icsd-2091-[Se3S5]

-3.38624

-3.38706

icsd-165725-[Co(tP28)]

-3.38463

-3.38407

icsd-642937-[Mn(cP20)]

-3.38185

-3.37927

icsd-37090-[S6]

-3.37494

-3.37884

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

-3.37457

-3.37646

icsd-656457-[Po(hR1)]

-3.37211

-3.37108

icsd-105489-[FeB]

-3.36015

-3.36059

icsd-62747-[B(hR12)]

-3.35923

-3.35866

icsd-108326-[Cr3Si]

-3.35864

-3.35974

icsd-26463-[S12]

-3.34738

-3.34975

icsd-185973-[C3N2]

-3.34176

-3.34024

icsd-193439-[Graphite(2H)]

-3.2958

-3.29801

icsd-88815-[Graphite(oS16)]

-3.27712

-3.28265

icsd-28540-[H2]

-3.02986

-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.4602

4.281

4.281

4.281

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.6813

3.3819

3.3819

3.3819

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4808

2.8878

2.8878

2.6974

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0604

2.7171

2.7171

2.7171

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.4102

5.7831

5.7831

5.7831

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4808

2.8878

2.8878

2.6974

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2026

2.9208

2.9208

4.5954

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7362

5.2042

5.2042

2.8702

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8807

3.5981

3.5981

3.0033

90.0

90.0

90.0
Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.9056

7.0845

7.0845

4.0826

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

61.2

65.2

65.2

0.0

0.0

0.0

65.2

61.2

65.2

0.0

0.0

0.0

65.2

65.2

61.2

0.0

0.0

0.0

0.0

0.0

0.0

18.4

0.0

0.0

0.0

0.0

0.0

0.0

18.4

0.0

0.0

0.0

0.0

0.0

0.0

18.4
Elastic constants [bcc]

1

2

3

4

5

6

50.0

72.5

72.5

0.0

0.0

0.0

72.5

50.0

72.5

0.0

0.0

0.0

72.5

72.5

50.0

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8
Elastic constants [hcp]

1

2

3

4

5

6

108.9

75.2

7.9

0.0

0.0

0.0

75.2

108.9

7.9

0.0

0.0

0.0

7.9

7.9

169.9

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.6

0.0

0.0

0.0

0.0

0.0

0.0

16.7
Elastic constants [sc]

1

2

3

4

5

6

144.6

35.3

35.3

0.0

0.0

0.0

35.3

144.6

35.3

0.0

0.0

0.0

35.3

35.3

144.6

0.0

0.0

0.0

0.0

0.0

0.0

10.3

0.0

0.0

0.0

0.0

0.0

0.0

10.3

0.0

0.0

0.0

0.0

0.0

0.0

10.3
Elastic constants [diamond]

1

2

3

4

5

6

102.1

42.0

42.0

0.0

0.0

0.0

42.0

102.1

42.0

0.0

0.0

0.0

42.0

42.0

102.1

0.0

0.0

0.0

0.0

0.0

0.0

69.5

0.0

0.0

0.0

0.0

0.0

0.0

69.5

0.0

0.0

0.0

0.0

0.0

0.0

69.5
Elastic constants [Ga]

1

2

3

4

5

6

169.9

7.9

7.9

0.0

0.0

0.0

7.9

108.9

75.2

0.0

0.0

0.0

7.9

75.2

108.9

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.6
Elastic constants [In]

1

2

3

4

5

6

93.2

33.1

58.1

0.0

0.0

0.0

33.1

93.2

58.1

0.0

0.0

0.0

58.1

58.1

64.7

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn]

1

2

3

4

5

6

153.8

6.9

37.7

0.0

0.0

0.0

6.9

153.8

37.7

0.0

0.0

0.0

37.7

37.7

117.0

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

34.5
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

59.0

52.9

43.3

0.0

0.0

0.0

52.9

59.0

43.3

0.0

0.0

0.0

43.3

43.3

84.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

29.4
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

151.3

16.8

26.1

0.0

0.0

0.0

16.8

151.3

26.1

0.0

0.0

0.0

26.1

26.1

132.5

0.0

0.0

0.0

0.0

0.0

0.0

40.3

0.0

0.0

0.0

0.0

0.0

0.0

40.3

0.0

0.0

0.0

0.0

0.0

0.0

23.9